loewdin ​
Implementation level ​
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Template attributes ​
Attribute | Value |
---|---|
source | Orca log |
id | loewdin |
name | Loewdin atomic charges |
pattern | \s*-{10,}\s*$\s*LOEWDIN\sATOMIC\sCHARGES\s* |
endPattern | ((?!-{10,}).)*$\s* |
endPattern2 | ~ |
endOffset | 1 |
repeat | * |
xml:base | loewdin/loewdin.xml |
Input ​
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.168228
1 O : -0.179552
2 H : 0.085567
3 H : 0.034534
4 H : 0.027223
5 H : 0.081890
6 O : -0.309948
7 C : 0.075544
8 C : -0.069700
9 C : -0.070619
10 H : 0.000462
11 H : 0.028464
12 H : 0.023274
13 H : 0.027059
14 H : 0.030993
15 H : 0.012906
16 O : -0.263879
17 N : 0.065363
18 N : 0.035438
19 C : -0.055862
20 C : -0.081573
21 C : 0.086648
22 C : 0.043026
23 C : -0.038364
24 C : -0.022781
25 C : 0.010833
26 C : 0.022212
27 H : 0.033425
28 H : 0.039272
29 H : 0.031010
30 H : 0.032703
31 H : 0.045044
32 H : 0.040696
33 H : 0.018023
34 H : 0.033863
35 H : 0.043084
36 H : 0.038351
37 H : 0.035667
38 H : 0.054584
39 H : 0.077998
40 H : 0.045348
Output text ​
xml
<comment class="example.output" id="loewdin">
<module cmlx:templateRef="loewdin">
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="41">O O H H H H O C C C H H H H H H O N N C C C C C C C C H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="41">-0.168228 -0.179552 0.085567 0.034534 0.027223 0.081890 -0.309948 0.075544 -0.069700 -0.070619 0.000462 0.028464 0.023274 0.027059 0.030993 0.012906 -0.263879 0.065363 0.035438 -0.055862 -0.081573 0.086648 0.043026 -0.038364 -0.022781 0.010833 0.022212 0.033425 0.039272 0.031010 0.032703 0.045044 0.040696 0.018023 0.033863 0.043084 0.038351 0.035667 0.054584 0.077998 0.045348</array>
</module>
</module>
</comment>
Template definition ​
xml
<record repeat="3" />
<record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}:{F,x:charge}</record>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />